The determination of molecular interaction forces, e.g., van der Waals force, between macroscopic bodies is of fundamental importance for understanding sintering, adhesion and fracture processes. In this paper, we develop an accurate, general procedure for van der Waals force calculation. This approach extends a surface formulation that converts a six-dimensional (6D) volume integral into a 4D ...

Density functional theory (DFT) calculations are performed to find the structural parameters of orthorhombic polyethylene crystal. Computations are carried using Plain wave self-consistent field method implemented in the PWscf software and various pseudo-potentials are used. The calculated values of geometrical parameters are in good agreement with reported values, but the cohesive energy show ...

Abbreviations used: NMR, nuclear magnetic resonance; ppm, parts per million; RMSD, root mean square deviation; HSQC, heteronuclear single quantum coherence spectroscopy; NOE, nuclear Overhauser effect; NOESY, nuclear Overhauser and exchange spectroscopy; RDC, residual dipolar coupling; PDB, Protein Data Bank; pol η UBZ, ubiquitin-binding zinc finger domain of the human Y-family DNA polymerase E...

Single layer graphene is an ideal material for the base layer of hot electron transistors (HETs) for potential terahertz (THz) applications. The ultrathin body and exceptionally long mean free path maximizes the probability for ballistic transport across the base of the HET. We demonstrate for the first time the operation of a high-performance HET using a graphene/WSe2 van der Waals (vdW) heter...

Acetylcholinesterase (AChE) inhibition is an important research topic because of its wide range of associated health implications. A receptor-specific scoring function was developed herein for predicting binding affinities for human AChE (huAChE) inhibitors. This method entails a statistically trained weighted sum of electrostatic and van der Waals (VDW) interactions between ligands and the rec...

Adsorbate geometry and reaction dynamics play essential roles in catalytic processes at surfaces. Here we present a theoretical and experimental study for a model functional organic/metal interface: isophorone (C9H14O) adsorbed on the Pd(111) surface. Density functional theory calculations with the Perdew-Burke-Ernzerhoff (PBE) functional including van der Waals (vdW) interactions, in combinati...

Using a density functional theory calculation including van der Waals (vdW) corrections, we report that H2 adsorption in a cubic-crystalline microporous metal-organic framework (MOF-5) leads to volume shrinkage, which is in contrast to the intuition that gas adsorption in a confined system (e.g., pores in a material) increases the internal pressure and then leads to volumetric expansion. This e...

We present a methodology to develop coarse-grained lipid models such that electrostatic interactions between the coarse-grained sites can be derived accurately from an all-atom molecular dynamics trajectory and expressed as an effective pairwise electrostatic potential with appropriate screening functions. The reference nonbonded forces from the all-atom trajectory are decomposed into separate ...

We study the mutual interactions of simple parallel polymers within the framework of density-functional theory (DFT). As the conventional implementations of DFT do not treat the long-range dispersion [van der Waals (vdW)] interactions, we develop a systematic correction scheme for the nonlocal energy contribution of the polymer interaction at the intermediate to the asymptotic separations. We p...

Seeking for thermoelectric (TE) materials with high figure of merit (or ZT), which can directly converts low-grade wasted heat (400 to 500 K) into electricity, has been a big challenge. Inspired by the concept of multilayer thermionic devices, we propose and design a solid-state thermionic devices (as a power generator or a refrigerator) in using van der Waals (vdW) heterostructure sandwiched b...